Chemical Components in the PDB

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7U4 : Summary

Code

7U4

One-letter code

X

Molecule name

6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
OpenEye OEToolkits 2.0.6 6-[2-[[cyclopropyl-(4-pyridin-3-ylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic acid

Formula

C28 H30 N2 O4

Formal charge

0

Molecular weight

458.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4cccc(c1ccc(cc1)C(N(Cc2ccccc2OCCCCCC(O)=O)C3CC3)=O)c4
SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O

IUPAC InChI

InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)

IUPAC InChI key

LNCQVUMJUZJEIR-UHFFFAOYSA-N
7U4

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned



7U4 : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -1.757 5.762 -1.109
2 C4 C C1 N Y N 0 4.827 0.451 -1.229
3 C5 C C2 N Y N 0 3.674 0.064 -0.573
4 C6 C C3 N N N 0 3.528 0.311 0.906
5 C7 C C4 N N N 0 0.43 -1.383 -1.45
6 C8 C C5 N N N 0 -0.694 -1.909 -0.555
7 C10 C C6 N N N 0 -3.063 -2.701 -0.518
8 C13 C C7 N N N 0 3.492 -2.111 1.662
9 C15 C C8 N N N 0 2.835 -3.321 0.996
10 C17 C C9 N Y N 0 0.765 0.51 1.528
11 C20 C C10 N Y N 0 0.547 2.488 0.183
12 C21 C C11 N Y N 0 -0.718 2.711 0.726
13 C22 C C12 N Y N 0 -1.237 1.829 1.673
14 C24 C C13 N Y N 0 -2.729 4.188 0.915
15 C26 C C14 N Y N 0 -2.91 6.069 -0.545
16 N N N2 N N N 0 2.822 -0.815 1.522
17 O1 O O2 N N N 0 -6.507 -4.075 -1.034
18 C C C15 N Y N 0 2.651 -0.552 -1.279
19 O O O1 N N N 0 1.516 -0.934 -0.637
20 C1 C C16 N Y N 0 2.789 -0.778 -2.641
21 C2 C C17 N Y N 0 3.943 -0.389 -3.291
22 O2 O O3 N N N 0 -5.273 -3.503 0.708
23 C11 C C20 N N N 0 -4.224 -3.2 -1.38
24 C3 C C18 N Y N 0 4.96 0.23 -2.587
25 O3 O O4 N N N 0 1.068 -1.482 2.71
26 C9 C C19 N N N 0 -1.898 -2.291 -1.42
27 C12 C C21 N N N 0 -5.373 -3.603 -0.492
28 C14 C C22 N N N 0 2.802 -3.174 2.519
29 C16 C C23 N N N 0 1.557 -0.66 1.96
30 C18 C C24 N Y N 0 -0.502 0.735 2.072
31 C19 C C25 N Y N 0 1.284 1.395 0.58
32 C23 C C26 N Y N 0 -1.511 3.889 0.298
33 C25 C C27 N Y N 0 -1.054 4.715 -0.727
34 C27 C C28 N Y N 0 -3.431 5.298 0.479
35 H3 H H1 N N N 0 5.624 0.932 -0.68
36 H4 H H2 N N N 0 4.515 0.412 1.357
37 H5 H H3 N N N 0 2.96 1.228 1.067
38 H7 H H4 N N N 0 0.775 -2.18 -2.108
39 H6 H H5 N N N 0 0.058 -0.552 -2.05
40 H8 H H6 N N N 0 -0.344 -2.787 -0.012
41 H9 H H7 N N N 0 -0.987 -1.135 0.154
42 H13 H H8 N N N 0 -2.741 -3.497 0.153
43 H12 H H9 N N N 0 -3.389 -1.841 0.068
44 H16 H H10 N N N 0 4.581 -2.077 1.683
45 H19 H H11 N N N 0 1.905 -3.154 0.453
46 H20 H H12 N N N 0 3.493 -4.084 0.578
47 H23 H H13 N N N 0 0.948 3.172 -0.55
48 H24 H H14 N N N 0 -2.217 2.003 2.094
49 H25 H H15 N N N 0 -3.112 3.569 1.713
50 H27 H H16 N N N 0 -3.455 6.935 -0.889
51 H H H17 N N N 0 1.993 -1.258 -3.192
52 H29 H H18 N N N 0 -7.216 -4.321 -0.424
53 H1 H H19 N N N 0 4.051 -0.565 -4.351
54 H2 H H20 N N N 0 5.862 0.534 -3.097
55 H11 H H21 N N N 0 -2.192 -1.437 -2.029
56 H10 H H22 N N N 0 -1.629 -3.125 -2.068
57 H14 H H23 N N N 0 -4.547 -2.404 -2.052
58 H15 H H24 N N N 0 -3.899 -4.059 -1.966
59 H18 H H26 N N N 0 1.849 -2.909 2.978
60 H17 H H25 N N N 0 3.437 -3.84 3.103
61 H21 H H27 N N N 0 -0.905 0.052 2.805
62 H22 H H28 N N N 0 2.263 1.222 0.159
63 H26 H H29 N N N 0 -0.114 4.496 -1.213
64 H28 H H30 N N N 0 -4.375 5.56 0.932



7U4 : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C12 O C doub 1.21 N N
2 O1 C12 O C sing 1.34 N N
3 C12 C11 C C sing 1.51 N N
4 C14 C15 C C sing 1.53 N N
5 C14 C13 C C sing 1.53 N N
6 C15 C13 C C sing 1.53 N N
7 C2 C1 C C doub 1.38 N Y
8 C2 C3 C C sing 1.38 N Y
9 C11 C10 C C sing 1.53 N N
10 C1 C C C sing 1.39 N Y
11 C13 N C N sing 1.47 N N
12 C9 C10 C C sing 1.53 N N
13 C9 C8 C C sing 1.53 N N
14 C3 C4 C C doub 1.38 N Y
15 C7 O C O sing 1.43 N N
16 C7 C8 C C sing 1.53 N N
17 C O C O sing 1.36 N N
18 C C5 C C doub 1.39 N Y
19 C4 C5 C C sing 1.38 N Y
20 C5 C6 C C sing 1.51 N N
21 N C6 N C sing 1.46 N N
22 N C16 N C sing 1.35 N N
23 O3 C16 O C doub 1.22 N N
24 C16 C17 C C sing 1.48 N N
25 C17 C18 C C doub 1.4 N Y
26 C17 C19 C C sing 1.4 N Y
27 C18 C22 C C sing 1.38 N Y
28 C19 C20 C C doub 1.38 N Y
29 C22 C21 C C doub 1.39 N Y
30 C20 C21 C C sing 1.39 N Y
31 C21 C23 C C sing 1.48 N N
32 C23 C25 C C doub 1.39 N Y
33 C23 C24 C C sing 1.4 N Y
34 C25 N1 C N sing 1.32 N Y
35 C24 C27 C C doub 1.38 N Y
36 N1 C26 N C doub 1.32 N Y
37 C27 C26 C C sing 1.38 N Y
38 C4 H3 C H sing 1.08 N N
39 C6 H4 C H sing 1.09 N N
40 C6 H5 C H sing 1.09 N N
41 C7 H7 C H sing 1.09 N N
42 C7 H6 C H sing 1.09 N N
43 C8 H8 C H sing 1.09 N N
44 C8 H9 C H sing 1.09 N N
45 C10 H13 C H sing 1.09 N N
46 C10 H12 C H sing 1.09 N N
47 C13 H16 C H sing 1.09 N N
48 C15 H19 C H sing 1.09 N N
49 C15 H20 C H sing 1.09 N N
50 C20 H23 C H sing 1.08 N N
51 C22 H24 C H sing 1.08 N N
52 C24 H25 C H sing 1.08 N N
53 C26 H27 C H sing 1.08 N N
54 C1 H C H sing 1.08 N N
55 O1 H29 O H sing 0.97 N N
56 C2 H1 C H sing 1.08 N N
57 C3 H2 C H sing 1.08 N N
58 C9 H11 C H sing 1.09 N N
59 C9 H10 C H sing 1.09 N N
60 C11 H14 C H sing 1.09 N N
61 C11 H15 C H sing 1.09 N N
62 C14 H17 C H sing 1.09 N N
63 C14 H18 C H sing 1.09 N N
64 C18 H21 C H sing 1.08 N N
65 C19 H22 C H sing 1.08 N N
66 C25 H26 C H sing 1.08 N N
67 C27 H28 C H sing 1.08 N N



7U4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7U4 5u3x Open in New Window Bound ligand 2 1